GENERAL INFO

Title: /base-reactants/base-reactants-boh4 base-reactants-boh4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/221
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: H4BO4
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 O3 1.491230
B1 O8 1.491241
B1 O2 1.491235
B1 O4 1.491219
O2 H5 0.972915
O3 H7 0.972920
O4 H6 0.972912
O8 H9 0.972917

Solvation input

CPCM Dielectric -0.04762754Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
B 1.9200
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -327.65348216 Eh
Nuclear Repulsion 183.01297762 Eh
Electronic Energy -510.66645978 Eh
One Electron Energy -824.98308311 Eh
Two Electron Energy 314.31662333 Eh
Potential Energy -654.35847977 Eh
Kinetic Energy 326.70499762 Eh
Virial Ratio 2.00290318
MP2 Energy -328.14849243 Eh
Dispersion correction -0.002504294 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.00074 0.00064 -0.00010
y -0.00027 0.00004 -0.00024
z -0.00027 0.00039 0.00012
μ [Debye] 0.00072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -327.65348216 Eh
CPCM Dielectric -0.04762754 Eh
Nuclear Repulsion 183.01297762 Eh
MP2 Energy -328.14849243 Eh
Dispersion correction -0.002504294 Eh

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